Table 2.
The 2D structures of top 14 drugs along with their interacting residues, ligand efficiency, docking score (Glide/SP and Glide/IFD) kcal/mol against RdRp complex and the existing usage of the durgs.
| Title | 2D Structure | Docking Score Glide/SP | Docking score IFD | Glide Ligand Efficiency (SP) | Interacting Residues (SP) | Treatment (Existing usage) |
|---|---|---|---|---|---|---|
| Nacartocin |  |
-13.943 | -11.15 | -0.202 | LYS798 | Oxytocin analogue having natriuretic activity [41] |
| Cistinexine |  |
-13.687 | -7.26 | -0.201 | ARG553 | Mucolytic Expectorant drug used in chronic bronchitis [42] |
| Cisatracurium |  |
-13.064 | No pose | -0.195 | ARG553, ARG555, GLU811 | Neuromuscular blocking agent [43] |
| Pegamotecan |  |
-12.782 | No pose | -0.178 | LYS621 | Advanced and Metastatic gastric and Gastro-esophageal junction adenocarcinoma [44] |
| Polymyxin B1 |  |
-12.646 | -10.99 | -0.149 | ARG555, ASP760, ASP761 | Antibiotic used against multidrug-resistant gram-negative bacterial infection [39, 40] |
| Ebiratide |  |
-12.628 | -9.50 | -0.18 | TRP800 | Neurotrophic effect (Alzheimer diseases) [45] |
| Sulfomyxine |  |
-12.468 | -10.25 | -0.152 | ASP760, GLU811 | Sulphur containing Antibiotic [46] |
| Diagastrin |  |
-12.313 | -8.88 | -0.173 | ARG553, TYR619, ASP833, ASP836 | Peptide analog of Gastrin, stimulants of gastric acid secretion [47] |
| Ditercalinium chloride |  |
-12.308 | -8.27 | -0.228 | ASP623, ASP760 | Pro-anticancer drug [48] |
| Benzquercin |  |
-12.174 | -9.71 | -0.214 | ARG553, LYS798 | Flavonoid drug [49] |
| Examorelin |  |
-12.139 | -8.69 | -0.187 | ASN691, HIS810 | Synthetic peptide increases the plasma level of growth hormones [31, 32] |
| Lypressin |  |
-11.923 | -9.16 | -0.163 | ARG555, CYS622, LYS621 | Vasopressins (Lysine vasopressin), diabetes insipidus, anti-diuretic [30] |
| Ornipressin |  |
-11.717 | -9.23 | -0.163 | ASP623, LYS621 | Vasoconstrictor, Renal failure during decompensated liver cirrhosis [23, 24] |
| Colistin |  |
-11.077 | No pose | -0.135 | ILE548 | Lung infection [33], Cystic fibrosis [34, 35, 36], Ventilator-associated pneumonia [37], nosocomial pneumonia [38], antibiotic against |